qml.qchem.moment_matrix

moment_matrix(basis_functions, order, idx)

Return a function that computes the multipole moment matrix for a set of basis functions.

Parameters

• basis_functions (list[BasisFunction]) – basis functions

• order (integer) – exponent of the position component

• idx (integer) – index determining the dimension of the multipole moment integral

Returns

function that computes the multipole moment matrix

Return type

function

Example

>>> symbols  = ['H', 'H']
>>> geometry = np.array([[0.0, 0.0, 0.0], [2.0, 0.0, 0.0]], requires_grad = False)
>>> alpha = np.array([[3.42525091, 0.62391373, 0.1688554],
>>>                   [3.42525091, 0.62391373, 0.1688554]], requires_grad=True)
>>> mol = qml.qchem.Molecule(symbols, geometry, alpha=alpha)
>>> args = [alpha]
>>> order, idx = 1, 0
>>> moment_matrix(mol.basis_set, order, idx)(*args)
tensor([[0.0, 0.4627777], [0.4627777, 2.0]], requires_grad=True)

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